Table 4. Dipole Moments (in Debye) for Some Selected Systems Calculated Using Self-Consistent Densitiesa.
MAE |
|||||||
---|---|---|---|---|---|---|---|
method | H2O | HF | HCl | H2S | CCSD(T) | exp. | CO |
OEPx | 2.043 | 1.954 | 1.279 | 1.171 | 0.121 | 0.180 | –0.265 |
GL2 | 1.616 | 1.531 | 1.061 | 1.004 | 0.187 | 0.145 | 1.703 |
SPL | 1.758 | 1.654 | 1.085 | 1.024 | 0.110 | 0.080 | 0.940 |
ISI | 1.809 | 1.699 | 1.093 | 1.030 | 0.083 | 0.060 | 0.692 |
OEP2-sc | 1.885 | 1.786 | 1.185 | 1.094 | 0.018 | 0.073 | 0.355 |
CCSD(T) | 1.904 | 1.809 | 1.170 | 1.079 | 0.065 | 0.153 | |
Exp. | 1.855 | 1.820 | 1.080 | 0.970 | 0.122 |
Experimental data are taken from ref (82). The MAE of H2O, HF, HCl, and H2S with respect to CCSD(T) and experimental results is also reported.